(2,3-dichlorophenyl)-[5-[4-(trifluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone

C20H14Cl2F3N5O3 — CID 123152764

About (2,3-dichlorophenyl)-[5-[4-(trifluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone

(2,3-dichlorophenyl)-[5-[4-(trifluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone (PubChem CID 123152764) has the molecular formula C20H14Cl2F3N5O3 and a molecular weight of 500.26 g/mol. Its IUPAC name is (2,3-dichlorophenyl)-[5-[4-(trifluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone.

Molecular Properties

• Compound Name: (2,3-dichlorophenyl)-[5-[4-(trifluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
• PubChem CID: 123152764
• Molecular Formula: C20H14Cl2F3N5O3
• Molecular Weight: 500.26 g/mol
• Exact Mass: 499.04
• IUPAC Name: (2,3-dichlorophenyl)-[5-[4-(trifluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
• SMILES: O=C(c1cccc(Cl)c1Cl)N1C2COCC1c1nnc(-c3cc(OC(F)(F)F)ccn3)n1C2
• InChI: InChI=1S/C20H14Cl2F3N5O3/c21-13-3-1-2-12(16(13)22)19(31)30-10-7-29-17(27-28-18(29)15(30)9-32-8-10)14-6-11(4-5-26-14)33-20(23,24)25/h1-6,10,15H,7-9H2
• InChIKey: ICIYAWIYLICQHR-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 82.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.26
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2,3-dichlorophenyl)-[5-[4-(trifluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone?

The IUPAC name of (2,3-dichlorophenyl)-[5-[4-(trifluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone (CID 123152764) is (2,3-dichlorophenyl)-[5-[4-(trifluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone.

What is the SMILES notation for (2,3-dichlorophenyl)-[5-[4-(trifluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone?

The canonical SMILES for (2,3-dichlorophenyl)-[5-[4-(trifluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone is O=C(c1cccc(Cl)c1Cl)N1C2COCC1c1nnc(-c3cc(OC(F)(F)F)ccn3)n1C2.

What is the InChIKey of (2,3-dichlorophenyl)-[5-[4-(trifluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone?

The InChIKey is ICIYAWIYLICQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2F3N5O3/c21-13-3-1-2-12(16(13)22)19(31)30-10-7-29-17(27-28-18(29)15(30)9-32-8-10)14-6-11(4-5-26-14)33-20(23,24)25/h1-6,10,15H,7-9H2.

What are the key properties of (2,3-dichlorophenyl)-[5-[4-(trifluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone?

(2,3-dichlorophenyl)-[5-[4-(trifluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone has a molecular weight of 500.26 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3-dichlorophenyl)-[5-[4-(trifluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone is sourced from PubChem (CID 123152764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).